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Lattice vibrations of crystalline p ‐chloroaniline
Author(s) -
Righini R.,
Califano S.
Publication year - 1978
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1250070109
Subject(s) - raman spectroscopy , transferability , intermolecular force , lattice vibration , crystal structure , lattice (music) , chemistry , vibration , atom (system on chip) , lattice energy , infrared spectroscopy , crystal (programming language) , infrared , potential energy , spectral line , molecular physics , crystallography , analytical chemistry (journal) , atomic physics , condensed matter physics , phonon , molecule , physics , organic chemistry , optics , mathematics , computer science , acoustics , embedded system , logit , quantum mechanics , programming language , statistics , astronomy
Infrared and Raman spectra of p ‐chloroaniline are reported and assigned for the low‐frequency lattice region at 300 K and 78 K. The observed frequencies of the lattice modes are compared with those calculated using a semi‐empirical intermolecular potential. The agreement is very good, so confirming the high degree of transferability of the atom‐atom potentials. The equilibrium conditions are also well fulfilled by the potential. The total calculated crystal energy is −13.5 kcal mol −1 .